Structural Complex
Chemical ID: A1ARE
IUPAC Name: (3Z)-3-[(4-{[(2S)-1-methoxypropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccccc1)C1=CCC2=NC(=O)/C(=C\c3ccc[nH]3)C2=C1
InChI: InChI=1S/C21H17N3O2/c25-20(23-13-14-5-2-1-3-6-14)15-8-9-19-17(11-15)18(21(26)24-19)12-16-7-4-10-22-16/h1-8,10-12,22H,9,13H2,(H,23,25)/b18-12-
InChI Key: RDGYCBDYWUZCDS-PDGQHHTCSA-N
Physiochemical Descriptor:
Formula: C29 H32 N4 O4
Molecular weight: 500.589
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 12.01 (3Z)-3-[(4-{[(2S)-1-methoxypropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
OpenEye OEToolkits 2.0.7 (3~{Z})-3-[[4-[[(2~{S})-1-methoxypropan-2-yl]carbamoyl]-3,5-dimethyl-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-~{N}-[(1~{R})-1-phenylethyl]-7~{H}-indole-5-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CC(COC)NC(=O)c1c(C)[NH]c(/C=C2\C(=O)N=C3CC=C(C=C23)C(=O)NC(C)c2ccccc2)c1C
InChI InChI 1.06 InChI=1S/C29H32N4O4/c1-16(15-37-5)30-29(36)26-17(2)25(31-19(26)4)14-23-22-13-21(11-12-24(22)33-28(23)35)27(34)32-18(3)20-9-7-6-8-10-20/h6-11,13-14,16,18,31H,12,15H2,1-5H3,(H,30,36)(H,32,34)/b23-14-/t16-,18+/m0/s1
InChIKey InChI 1.06 JDMXFAOBJOWKMQ-NVULIICISA-N
SMILES_CANONICAL CACTVS 3.385 COC[C@H](C)NC(=O)c1c(C)[nH]c(/C=C/2C(=O)N=C3CC=C(C=C/23)C(=O)N[C@H](C)c4ccccc4)c1C
SMILES CACTVS 3.385 COC[CH](C)NC(=O)c1c(C)[nH]c(C=C2C(=O)N=C3CC=C(C=C23)C(=O)N[CH](C)c4ccccc4)c1C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c([nH]c(c1C(=O)N[C@@H](C)COC)C)/C=C\2/C3=CC(=CCC3=NC2=O)C(=O)N[C@H](C)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c(c1C(=O)NC(C)COC)C)C=C2C3=CC(=CCC3=NC2=O)C(=O)NC(C)c4ccccc4
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